2-[3-[(3S)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-5-(3,4-dimethylphenyl)-1-oxopentan-3-yl]phenoxy]acetic acid;N-[3-[(3S)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-5-(3,4-dimethylphenyl)-1-oxopentan-3-yl]phenyl]-8-[2-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-5-oxohexoxy]ethoxy]ethoxy]-4-oxooctanamide

C95H123N5O20 — CID 158417316

IUPAC2-[3-[(3S)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-5-(3,4-dimethylphenyl)-1-oxopentan-3-yl]phenoxy]acetic acid;N-[3-[(3S)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-5-(3,4-dimethylphenyl)-1-oxopentan-3-yl]phenyl]-8-[2-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-5-oxohexoxy]ethoxy]ethoxy]-4-oxooctanamide
SMILESCCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)C[C@H](CCc1ccc(C)c(C)c1)c1cccc(NC(=O)CCC(=O)CCCCOCCOCCOCCCCC(=O)COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)c1.CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)C[C@H](CCc1ccc(C)c(C)c1)c1cccc(OCC(=O)O)c1
InChIInChI=1S/C62H80N4O14.C33H43NO6/c1-6-62(4,5)57(72)61(76)65-30-10-7-20-50(65)52(69)39-45(25-24-43-23-22-41(2)42(3)37-43)44-15-13-16-46(38-44)63-54(70)28-26-47(67)17-8-11-31-77-33-35-79-36-34-78-32-12-9-18-48(68)40-80-53-21-14-19-49-56(53)60(75)66(59(49)74)51-27-29-55(71)64-58(51)73;1-6-33(4,5)31(38)32(39)34-17-8-7-12-28(34)29(35)20-26(16-15-24-14-13-22(2)23(3)18-24)25-10-9-11-27(19-25)40-21-30(36)37/h13-16,19,21-23,37-38,45,50-51H,6-12,17-18,20,24-36,39-40H2,1-5H3,(H,63,70)(H,64,71,73);9-11,13-14,18-19,26,28H,6-8,12,15-17,20-21H2,1-5H3,(H,36,37)/t45-,50-,51?;26-,28-/m00/s1
InChIKeyHABDCSNEFIXKKQ-HZEMDGCHSA-N
MW1655.04 g/mol
LogP13.92
Rot. Bonds47

About 2-[3-[(3S)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-5-(3,4-dimethylphenyl)-1-oxopentan-3-yl]phenoxy]acetic acid;N-[3-[(3S)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-5-(3,4-dimethylphenyl)-1-oxopentan-3-yl]phenyl]-8-[2-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-5-oxohexoxy]ethoxy]ethoxy]-4-oxooctanamide

2-[3-[(3S)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-5-(3,4-dimethylphenyl)-1-oxopentan-3-yl]phenoxy]acetic acid;N-[3-[(3S)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-5-(3,4-dimethylphenyl)-1-oxopentan-3-yl]phenyl]-8-[2-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-5-oxohexoxy]ethoxy]ethoxy]-4-oxooctanamide (PubChem CID 158417316) has the molecular formula C95H123N5O20 and a molecular weight of 1655.04 g/mol. Its IUPAC name is 2-[3-[(3S)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-5-(3,4-dimethylphenyl)-1-oxopentan-3-yl]phenoxy]acetic acid;N-[3-[(3S)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-5-(3,4-dimethylphenyl)-1-oxopentan-3-yl]phenyl]-8-[2-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-5-oxohexoxy]ethoxy]ethoxy]-4-oxooctanamide.

Molecular Properties

Compound Name2-[3-[(3S)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-5-(3,4-dimethylphenyl)-1-oxopentan-3-yl]phenoxy]acetic acid;N-[3-[(3S)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-5-(3,4-dimethylphenyl)-1-oxopentan-3-yl]phenyl]-8-[2-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-5-oxohexoxy]ethoxy]ethoxy]-4-oxooctanamide
PubChem CID158417316
Molecular FormulaC95H123N5O20
Molecular Weight1655.04 g/mol
Exact Mass1653.88
IUPAC Name2-[3-[(3S)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-5-(3,4-dimethylphenyl)-1-oxopentan-3-yl]phenoxy]acetic acid;N-[3-[(3S)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-5-(3,4-dimethylphenyl)-1-oxopentan-3-yl]phenyl]-8-[2-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-5-oxohexoxy]ethoxy]ethoxy]-4-oxooctanamide
SMILESCCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)C[C@H](CCc1ccc(C)c(C)c1)c1cccc(NC(=O)CCC(=O)CCCCOCCOCCOCCCCC(=O)COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)c1.CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)C[C@H](CCc1ccc(C)c(C)c1)c1cccc(OCC(=O)O)c1
InChIInChI=1S/C62H80N4O14.C33H43NO6/c1-6-62(4,5)57(72)61(76)65-30-10-7-20-50(65)52(69)39-45(25-24-43-23-22-41(2)42(3)37-43)44-15-13-16-46(38-44)63-54(70)28-26-47(67)17-8-11-31-77-33-35-79-36-34-78-32-12-9-18-48(68)40-80-53-21-14-19-49-56(53)60(75)66(59(49)74)51-27-29-55(71)64-58(51)73;1-6-33(4,5)31(38)32(39)34-17-8-7-12-28(34)29(35)20-26(16-15-24-14-13-22(2)23(3)18-24)25-10-9-11-27(19-25)40-21-30(36)37/h13-16,19,21-23,37-38,45,50-51H,6-12,17-18,20,24-36,39-40H2,1-5H3,(H,63,70)(H,64,71,73);9-11,13-14,18-19,26,28H,6-8,12,15-17,20-21H2,1-5H3,(H,36,37)/t45-,50-,51?;26-,28-/m00/s1
InChIKeyHABDCSNEFIXKKQ-HZEMDGCHSA-N
XLogP13.92
TPSA339.14 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds47
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001655.04
LogP ≤ 513.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[3-[(3S)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-5-(3,4-dimethylphenyl)-1-oxopentan-3-yl]phenoxy]acetic acid;N-[3-[(3S)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-5-(3,4-dimethylphenyl)-1-oxopentan-3-yl]phenyl]-8-[2-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-5-oxohexoxy]ethoxy]ethoxy]-4-oxooctanamide with MolForge

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Related Compounds

[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[[4-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butylamino]-4-oxobutanoyl]amino]phenyl]propyl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
CID 124190345
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-[[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentyl]piperazin-1-yl]methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide
CID 156350884
PROTAC EZH2 Degrader-1
CID 156351362
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-[[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyoctyl]piperazin-1-yl]methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide
CID 166626866
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-[[4-[10-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxydecyl]piperazin-1-yl]methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide
CID 166627274
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-[[4-[12-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxydodecyl]piperazin-1-yl]methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide
CID 166628582
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-[[4-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonyl]piperazin-1-yl]methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide
CID 166630621
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-[[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutyl]piperazin-1-yl]methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide
CID 166633240
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-[[4-[11-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyundecyl]piperazin-1-yl]methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide
CID 166635900
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-[[4-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexyl]piperazin-1-yl]methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide
CID 166636099
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-[[4-[7-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptyl]piperazin-1-yl]methyl]phenyl]benzamide
CID 166630742
5-[4-[[4-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptyl]piperazin-1-yl]methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1,4,6-trimethyl-2-oxo-3-pyridinyl)methyl]benzamide
CID 166631837

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3S)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-5-(3,4-dimethylphenyl)-1-oxopentan-3-yl]phenoxy]acetic acid;N-[3-[(3S)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-5-(3,4-dimethylphenyl)-1-oxopentan-3-yl]phenyl]-8-[2-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-5-oxohexoxy]ethoxy]ethoxy]-4-oxooctanamide?
The IUPAC name of 2-[3-[(3S)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-5-(3,4-dimethylphenyl)-1-oxopentan-3-yl]phenoxy]acetic acid;N-[3-[(3S)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-5-(3,4-dimethylphenyl)-1-oxopentan-3-yl]phenyl]-8-[2-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-5-oxohexoxy]ethoxy]ethoxy]-4-oxooctanamide (CID 158417316) is 2-[3-[(3S)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-5-(3,4-dimethylphenyl)-1-oxopentan-3-yl]phenoxy]acetic acid;N-[3-[(3S)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-5-(3,4-dimethylphenyl)-1-oxopentan-3-yl]phenyl]-8-[2-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-5-oxohexoxy]ethoxy]ethoxy]-4-oxooctanamide.
What is the SMILES notation for 2-[3-[(3S)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-5-(3,4-dimethylphenyl)-1-oxopentan-3-yl]phenoxy]acetic acid;N-[3-[(3S)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-5-(3,4-dimethylphenyl)-1-oxopentan-3-yl]phenyl]-8-[2-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-5-oxohexoxy]ethoxy]ethoxy]-4-oxooctanamide?
The canonical SMILES for 2-[3-[(3S)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-5-(3,4-dimethylphenyl)-1-oxopentan-3-yl]phenoxy]acetic acid;N-[3-[(3S)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-5-(3,4-dimethylphenyl)-1-oxopentan-3-yl]phenyl]-8-[2-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-5-oxohexoxy]ethoxy]ethoxy]-4-oxooctanamide is CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)C[C@H](CCc1ccc(C)c(C)c1)c1cccc(NC(=O)CCC(=O)CCCCOCCOCCOCCCCC(=O)COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)c1.CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)C[C@H](CCc1ccc(C)c(C)c1)c1cccc(OCC(=O)O)c1.
What is the InChIKey of 2-[3-[(3S)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-5-(3,4-dimethylphenyl)-1-oxopentan-3-yl]phenoxy]acetic acid;N-[3-[(3S)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-5-(3,4-dimethylphenyl)-1-oxopentan-3-yl]phenyl]-8-[2-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-5-oxohexoxy]ethoxy]ethoxy]-4-oxooctanamide?
The InChIKey is HABDCSNEFIXKKQ-HZEMDGCHSA-N. The full InChI is InChI=1S/C62H80N4O14.C33H43NO6/c1-6-62(4,5)57(72)61(76)65-30-10-7-20-50(65)52(69)39-45(25-24-43-23-22-41(2)42(3)37-43)44-15-13-16-46(38-44)63-54(70)28-26-47(67)17-8-11-31-77-33-35-79-36-34-78-32-12-9-18-48(68)40-80-53-21-14-19-49-56(53)60(75)66(59(49)74)51-27-29-55(71)64-58(51)73;1-6-33(4,5)31(38)32(39)34-17-8-7-12-28(34)29(35)20-26(16-15-24-14-13-22(2)23(3)18-24)25-10-9-11-27(19-25)40-21-30(36)37/h13-16,19,21-23,37-38,45,50-51H,6-12,17-18,20,24-36,39-40H2,1-5H3,(H,63,70)(H,64,71,73);9-11,13-14,18-19,26,28H,6-8,12,15-17,20-21H2,1-5H3,(H,36,37)/t45-,50-,51?;26-,28-/m00/s1.
What are the key properties of 2-[3-[(3S)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-5-(3,4-dimethylphenyl)-1-oxopentan-3-yl]phenoxy]acetic acid;N-[3-[(3S)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-5-(3,4-dimethylphenyl)-1-oxopentan-3-yl]phenyl]-8-[2-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-5-oxohexoxy]ethoxy]ethoxy]-4-oxooctanamide?
2-[3-[(3S)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-5-(3,4-dimethylphenyl)-1-oxopentan-3-yl]phenoxy]acetic acid;N-[3-[(3S)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-5-(3,4-dimethylphenyl)-1-oxopentan-3-yl]phenyl]-8-[2-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-5-oxohexoxy]ethoxy]ethoxy]-4-oxooctanamide has a molecular weight of 1655.04 g/mol, XLogP of 13.92, 47 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3S)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-5-(3,4-dimethylphenyl)-1-oxopentan-3-yl]phenoxy]acetic acid;N-[3-[(3S)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-5-(3,4-dimethylphenyl)-1-oxopentan-3-yl]phenyl]-8-[2-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-5-oxohexoxy]ethoxy]ethoxy]-4-oxooctanamide is sourced from PubChem (CID 158417316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).